logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06195988

 MMsINC code: MMs03600073
Type: Ionized
Formula: C26H33N2O6+
SMILES:   O(CC)c1cc(ccc1O)C1N(CCC[NH+](C)C)C(=O)C(=O)C1C(=O)c1cc(C)c(O
C)cc1
InChI:   InChI=1/C26H32N2O6/c1-6-34-21-15-17(8-10-19(21)29)23-22(24(30)18-9-11-20(33-5)16(2)14-18)25(31)26(32)28(23)13-7-12-27(3)4/h8-11,14-15,22-23,29H,6-7,12-13H2,1-5H3/p+1/t22-,23+/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=84.2412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.558 g/mol  logS: -4.0627  SlogP: 1.68952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185312  Sterimol/B1: 2.36841  Sterimol/B2: 2.4622  Sterimol/B3: 7.80762
  Sterimol/B4: 10.8384  Sterimol/L: 19.2281 
 
 Surface and Volume Properties
  Accessible surface: 816.224  Positive charged surface: 593.311  Negative charged surface: 222.913  Volume: 462.375
  Hydrophobic surface: 600.612  Hydrophilic surface: 215.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03600067
PUBCHEM-ZINC06195988